GENERAL INFO

Title: 000045514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.60555750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4358 1.6512 -0.5880 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5847 -146.5746 -154.1814 -7.4535 0.7891 6.0869

JOB |

Energies

Energy Value Units
SCF Done: -1479.60556291 Eh
Zero-point correction 0.421521 Eh
Thermal correction to Energy 0.446929 Eh
Thermal correction to Enthalpy 0.447873 Eh
Thermal correction to Gibbs Free Energy 0.362440 Eh
Sum of electronic and zero-point Energies -1479.184042 Eh
Sum of electronic and thermal Energies -1479.158634 Eh
Sum of electronic and thermal Enthalpies -1479.157690 Eh
Sum of electronic and thermal Free Energies -1479.243123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5346 1.4487 -0.5326 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5934 -145.6624 -154.0702 -5.3621 0.6362 5.9228

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